3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H20F3NO3 — CID 64835219

IUPAC3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H20F3NO3/c1-7(8-4-5-8)18(6-14(15,16)17)11(19)9-10(12(20)21)13(9,2)3/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyQYPGDJPMNGFBLE-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.53
Rot. Bonds5

About 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835219) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835219
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H20F3NO3/c1-7(8-4-5-8)18(6-14(15,16)17)11(19)9-10(12(20)21)13(9,2)3/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyQYPGDJPMNGFBLE-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835219) is 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C1CC1)N(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QYPGDJPMNGFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-7(8-4-5-8)18(6-14(15,16)17)11(19)9-10(12(20)21)13(9,2)3/h7-10H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).